Information card for entry 4125681

Structure parameters

• Common name: PgC3OH, DMF, Ni
• Chemical name: C-propan-3-ol pyrogallol[4]arene, dimethylformamide, nickel
• Formula: C246 H204 N2 Ni24 O138
• Calculated formula: C246 H204 N2 Ni24 O138
• Title of publication: Controlled 2D Assembly of Nickel-Seamed Hexameric Pyrogallol[4]arene Nanocapsules.
• Authors of publication: Zhang, Chen; Patil, Rahul S.; Liu, Chong; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2920 - 2923
• a: 37.979 ± 0.001 Å
• b: 37.979 ± 0.001 Å
• c: 22.4734 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28072.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.2247
• Residual factor for significantly intense reflections: 0.1573
• Weighted residual factors for significantly intense reflections: 0.4324
• Weighted residual factors for all reflections included in the refinement: 0.5132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.984
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No